6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid

C12H24O3 — CID 174764133

IUPAC6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
SMILESCC(C)(C)C(CCO)CCCCC(=O)O
InChIInChI=1S/C12H24O3/c1-12(2,3)10(8-9-13)6-4-5-7-11(14)15/h10,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyRMZFFBWLGUSSJN-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.68
Rot. Bonds7

About 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid

6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid (PubChem CID 174764133) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
PubChem CID174764133
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
SMILESCC(C)(C)C(CCO)CCCCC(=O)O
InChIInChI=1S/C12H24O3/c1-12(2,3)10(8-9-13)6-4-5-7-11(14)15/h10,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyRMZFFBWLGUSSJN-UHFFFAOYSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylundecanoic acid
CID 175010843
2-tert-butylicosanedioic acid
CID 138542827
8-hydroxy-6-sulfanyloctanoic acid
CID 58947895
methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
CID 10241957
(6S)-6-aminoheptanoic acid
CID 54134193
sodium;hydride;6-methylheptanoic acid
CID 174475906
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
11-hydroxy-8-methylundecanoic acid
CID 87789890
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
2,3-diethyl-2-methylhexadecanedioic acid
CID 174745246
14-aminopentadecanoic acid
CID 87306551

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid?
The IUPAC name of 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid (CID 174764133) is 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid.
What is the SMILES notation for 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid?
The canonical SMILES for 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid is CC(C)(C)C(CCO)CCCCC(=O)O.
What is the InChIKey of 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid?
The InChIKey is RMZFFBWLGUSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-12(2,3)10(8-9-13)6-4-5-7-11(14)15/h10,13H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid?
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid has a molecular weight of 216.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid is sourced from PubChem (CID 174764133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).